v0.11.0

[0.11.0]

Added

• Added support for HarmonicThermo as a thermochemistry method
• Added a VASP frequency recipe

Changed

• Overhauled schemas throughout quacc to improve maintainability. They are now classes (mostly) instead of functions.
• Changed the thermo runner to a schema
• Renamed the Q-Chem perturb IRC job to quasi_irc_job for internal consistency
• Removed the preliminary relaxation steps from all phonon workflows for greater composability

Fixed

• Fixed a crash when Espresso checked kpts and kspacing usage

Removed

• Removed the Q-Chem quasi-IRC job since it was redundant with the perturb IRC job

What's Changed

• Bump phonopy from 2.26.4 to 2.26.5 by @dependabot in #2342
• Bump dask[distributed] from 2024.7.0 to 2024.7.1 by @dependabot in #2346
• Bump mace-torch from 0.3.5 to 0.3.6 by @dependabot in #2343
• Bump pymatgen-analysis-defects from 2024.5.11 to 2024.7.19 by @dependabot in #2344
• Bump parsl[monitoring] from 2024.7.8 to 2024.7.15 by @dependabot in #2345
• Bump phonopy from 2.26.5 to 2.26.6 by @dependabot in #2348
• Bump pymatgen from 2024.6.10 to 2024.7.18 by @dependabot in #2347
• Bump jobflow from 0.1.17 to 0.1.18 by @dependabot in #2350
• Bump parsl[monitoring] from 2024.7.15 to 2024.7.22 by @dependabot in #2351
• Bump maggma from 0.69.0 to 0.69.1 by @dependabot in #2352
• Bump covalent-cloud from 0.65.1 to 0.73.0 by @dependabot in #2358
• Bump prefect[dask] from 2.19.8 to 2.19.9 by @dependabot in #2359
• Fix ValueError when checking kpts in Espresso module by @nerdwarrior in #2361
• Full schema refactoring by @Andrew-S-Rosen in #2362
• Specify keyword arguments explicitly by @Andrew-S-Rosen in #2369
• Bump monty from 2024.7.12 to 2024.7.30 by @dependabot in #2370
• Streamline quasi-IRC handling by @Andrew-S-Rosen in #2373
• Update pyproject.toml by @Andrew-S-Rosen in #2374
• Remove preliminary relax_job calls in phonon flows (joint with @nerdwarrior) by @Andrew-S-Rosen in #2372

Full Changelog: v0.10.1...v0.11.0